N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine

C12H23N3S — CID 115901078

IUPACN-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine
SMILESCCC(NCCCCSC)c1nccn1C
InChIInChI=1S/C12H23N3S/c1-4-11(12-14-8-9-15(12)2)13-7-5-6-10-16-3/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeySPSHFHQRGJZOCA-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.60
Rot. Bonds8

About N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine

N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115901078) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine
PubChem CID115901078
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine
SMILESCCC(NCCCCSC)c1nccn1C
InChIInChI=1S/C12H23N3S/c1-4-11(12-14-8-9-15(12)2)13-7-5-6-10-16-3/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeySPSHFHQRGJZOCA-UHFFFAOYSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-methylimidazol-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 63976870
2-methyl-N-[1-(1-methylimidazol-2-yl)propyl]propan-1-amine
CID 115900547
N-[2-ethylsulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 65127541
3-methyl-1-(1-methylimidazol-2-yl)-N-propylbutan-1-amine
CID 63974740
N-[(2-methylcyclopropyl)methyl]-1-(1-methylimidazol-2-yl)propan-1-amine
CID 115900844
N-propyl-1-(1-propylimidazol-2-yl)propan-1-amine
CID 63969166
5-[1-(1-methylimidazol-2-yl)ethylamino]pentanamide
CID 106234642
2-butan-2-ylsulfanyl-N-ethyl-1-(1-methylimidazol-2-yl)ethanamine
CID 65136608
1-methyl-2-pentan-3-ylimidazole
CID 89261277
3-ethoxy-1-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 105149514
N-[1-(1-methylimidazol-2-yl)ethyl]pent-4-yn-1-amine
CID 103914331
4,4,4-trifluoro-N-[1-(1-methylimidazol-2-yl)ethyl]butan-1-amine
CID 115516455

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine (CID 115901078) is N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine is CCC(NCCCCSC)c1nccn1C.
What is the InChIKey of N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is SPSHFHQRGJZOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-11(12-14-8-9-15(12)2)13-7-5-6-10-16-3/h8-9,11,13H,4-7,10H2,1-3H3.
What are the key properties of N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine?
N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-2-yl)propyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115901078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).